[chimerax-users] Analysis of Hydrogen bonds in multi-model pdb

Enrico Martinez jmsstarlight at gmail.com
Thu Mar 31 02:49:38 PDT 2022


Dear ChimeraX users!
Another question related to the analysis of the multi-model pdb
obtained from protein-ligand docking calculations. I am using ChimeraX
to visualise protein-ligand interactions between each pose predicted
by docking and protein in my script:

# calculate H-bond in first 10 frames of the multi-model pdb
hbonds #1.1-10&protein restrict #1.1-${hb_poses}&ligand coordsets
false interModel false makePseudobonds false log true intraRes false
saveFile output.log

Is it possible to print (or save somewhere?)  the number of the state that has
1) the maximal number of the hydrogen bonds?
2) has a particular hydrogen bond of my interest?
Cheers,
Enrico


More information about the ChimeraX-users mailing list